{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}tris(2H3)methylazanium bromide

• ChemBase编号: 179231
• 分子式: C9H15BrN2O4
• 平均质量: 295.1304
• 单一同位素质量: 294.02151897
• SMILES: C1(=O)CCC(=O)N1OC(=O)C[N+](C)(C)C.[Br-]
• Canonical SMILES: O=C(C[N+](C)(C)C)ON1C(=O)CCC1=O.[Br-]
• InChI: InChI=1S/C9H15N2O4.BrH/c1-11(2,3)6-9(14)15-10-7(12)4-5-8(10)13;/h4-6H2,1-3H3;1H/q+1;/p-1
• InChIKey: HERFXNCAXJIPGV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: {2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}tris(^2H₃)methylazanium bromide
• IUPAC传统名: {2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}tris(^2H₃)methylazanium bromide
• 别名: N,N,N-Trimethylglycine-d9 N-Hydroxysuccinimide Ester Bromide

登记号

• PubChem SID: 164235141
• PubChem CID: 71752827

理论计算性质

• Acid pKa: 17.69205
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.1245985
• LogD (pH = 7.4): -5.1245985
• Log P: -5.1245985
• 摩尔折射率: 62.5401 cm^3
• 极化性: 20.22892 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Solid
• 熔点: 184-188°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere